methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

C17H14Br2N6O4 — CID 157272826

About methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 157272826) has the molecular formula C17H14Br2N6O4 and a molecular weight of 526.15 g/mol. Its IUPAC name is methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 157272826
• Molecular Formula: C17H14Br2N6O4
• Molecular Weight: 526.15 g/mol
• Exact Mass: 523.94
• IUPAC Name: methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• SMILES: COC(=O)c1[nH]nc2ncc(Br)cc12.COC(=O)c1nn(C)c2ncc(Br)cc12
• InChI: InChI=1S/C9H8BrN3O2.C8H6BrN3O2/c1-13-8-6(3-5(10)4-11-8)7(12-13)9(14)15-2;1-14-8(13)6-5-2-4(9)3-10-7(5)12-11-6/h3-4H,1-2H3;2-3H,1H3,(H,10,11,12)
• InChIKey: AYSWPZBDZLEXIM-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 124.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.15
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (CID 157272826) is methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is COC(=O)c1[nH]nc2ncc(Br)cc12.COC(=O)c1nn(C)c2ncc(Br)cc12.

What is the InChIKey of methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The InChIKey is AYSWPZBDZLEXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2.C8H6BrN3O2/c1-13-8-6(3-5(10)4-11-8)7(12-13)9(14)15-2;1-14-8(13)6-5-2-4(9)3-10-7(5)12-11-6/h3-4H,1-2H3;2-3H,1H3,(H,10,11,12).

What are the key properties of methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 526.15 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-bromo-1-methylpyrazolo[5,4-b]pyridine-3-carboxylate;methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 157272826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).